methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate

C18H32N4O8 — CID 166903673

IUPACmethyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(CNC(=O)OC(C)(C)C)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N4O8/c1-17(2,3)29-15(26)20-8-11(14(25)19-10-13(24)28-7)22-12(23)9-21-16(27)30-18(4,5)6/h11H,8-10H2,1-7H3,(H,19,25)(H,20,26)(H,21,27)(H,22,23)
InChIKeyPKZRNWPQSUDRBG-UHFFFAOYSA-N
MW432.47 g/mol
LogP-0.19
Rot. Bonds8

About methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate

methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate (PubChem CID 166903673) has the molecular formula C18H32N4O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate
PubChem CID166903673
Molecular FormulaC18H32N4O8
Molecular Weight432.47 g/mol
Exact Mass432.22
IUPAC Namemethyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(CNC(=O)OC(C)(C)C)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N4O8/c1-17(2,3)29-15(26)20-8-11(14(25)19-10-13(24)28-7)22-12(23)9-21-16(27)30-18(4,5)6/h11H,8-10H2,1-7H3,(H,19,25)(H,20,26)(H,21,27)(H,22,23)
InChIKeyPKZRNWPQSUDRBG-UHFFFAOYSA-N
XLogP-0.19
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate
CID 143658864
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate
CID 165367167
methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate
CID 56602103
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11821341
tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 11161731
methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate
CID 70403345
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59798889
methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate (CID 166903673) is methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate is COC(=O)CNC(=O)C(CNC(=O)OC(C)(C)C)NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate?
The InChIKey is PKZRNWPQSUDRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O8/c1-17(2,3)29-15(26)20-8-11(14(25)19-10-13(24)28-7)22-12(23)9-21-16(27)30-18(4,5)6/h11H,8-10H2,1-7H3,(H,19,25)(H,20,26)(H,21,27)(H,22,23).
What are the key properties of methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate?
methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate has a molecular weight of 432.47 g/mol, XLogP of -0.19, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 166903673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).